Detailed information for compound 1103944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.808 | Formula: C18H19ClN2O3
  • H donors: 3 H acceptors: 3 LogP: 3.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)/C=N/CCCCNC(=O)c1ccccc1O)O
  • InChi: 1S/C18H19ClN2O3/c19-14-7-8-16(22)13(11-14)12-20-9-3-4-10-21-18(24)15-5-1-2-6-17(15)23/h1-2,5-8,11-12,22-23H,3-4,9-10H2,(H,21,24)/b20-12+
  • InChiKey: LDBKUINTGXLERU-UDWIEESQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli 3-oxoacyl-[acyl-carrier-protein] synthase III Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium falciparum beta-ketoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium berghei apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans beta-ketoacyl synthase-like protein Get druggable targets OG5_129509 All targets in OG5_129509
Neospora caninum 3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Get druggable targets OG5_129509 All targets in OG5_129509
Chlamydia trachomatis oxoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved hypothetical protein 3-oxoacyl-[acyl-carrier-protein] synthase III 317 aa 265 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0017 0.0068 0.0089
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0177 0.0238
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0377 0.0417
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0042 0.0377 1
Brugia malayi jmjC domain containing protein 0.0017 0.0068 0.0042
Loa Loa (eye worm) hypothetical protein 0.0026 0.0177 0.029
Echinococcus granulosus JmjC domain containing protein 4 0.0017 0.0068 0.0451
Echinococcus granulosus cpg binding protein 0.01 0.1105 0.7297
Loa Loa (eye worm) hypothetical protein 0.0111 0.1242 0.2255
Loa Loa (eye worm) hypothetical protein 0.0017 0.0068 0.0089
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.021 0.0305
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.0653 0.4311
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0678 0.2837
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0497 0.088
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.0497 0.3284
Onchocerca volvulus 0.0066 0.0678 0.0781
Onchocerca volvulus 0.0507 0.6205 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0042 0.0377 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0094 0.1038 0.1878
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0026 0.0179 0.0179
Echinococcus multilocularis phd:f box containing protein 0.0017 0.0068 0.0068
Brugia malayi Pre-SET motif family protein 0.0446 0.5437 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0446 0.5437 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0678 0.1215
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.4655 1
Brugia malayi hypothetical protein 0.0017 0.0063 0.0033
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0042 0.0377 0.1016
Onchocerca volvulus Huntingtin homolog 0.0273 0.327 0.5104
Schistosoma mansoni intermediate filament proteins 0.0028 0.021 0.0879
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0042 0.0377 1
Schistosoma mansoni hypothetical protein 0.0051 0.0497 0.2079
Plasmodium vivax SET domain protein, putative 0.0066 0.0678 0.133
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0177 0.3528
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.1491 0.2715
Brugia malayi latrophilin 2 splice variant baaae 0.0111 0.1242 0.2218
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0377 0.0417
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1043 0.1043
Echinococcus granulosus phd:f box containing protein 0.0017 0.0068 0.0451
Brugia malayi Calcitonin receptor-like protein seb-1 0.0162 0.1883 0.3408
Loa Loa (eye worm) hypothetical protein 0.0273 0.327 0.5999
Brugia malayi CXXC zinc finger family protein 0.0094 0.1038 0.184
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0064 0.0653 0.0653
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.1514 0.2658
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0497 0.0838
Loa Loa (eye worm) jmjC domain-containing protein 0.0017 0.0068 0.0089
Brugia malayi jmjC domain containing protein 0.0017 0.0068 0.0042
Brugia malayi hypothetical protein 0.0026 0.0177 0.0244
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0132 0.1514 0.1514
Schistosoma mansoni jumonji domain containing protein 0.0017 0.0068 0.0286
Echinococcus granulosus mixed lineage leukemia protein mll 0.0026 0.0179 0.118
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.4655 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0032 0.0251 0.0251
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0177 0.3528
Echinococcus multilocularis lamin 0.0028 0.021 0.021
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.1514 0.2658
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0366 0.1529
Echinococcus granulosus GPCR family 2 0.0051 0.0497 0.3284
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0055 0.0228
Echinococcus granulosus lysine specific demethylase 6a 0.0017 0.0068 0.0451
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0022 0.0136 0.0136
Schistosoma mansoni ap endonuclease 0.0042 0.0377 0.1577
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 0.4655 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0012
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.1043 0.185
Schistosoma mansoni jumonji/arid domain-containing protein 0.0069 0.072 0.3011
Schistosoma mansoni phd/f-box containing protein 0.0017 0.0068 0.0286
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0042 0.0377 0.0377
Loa Loa (eye worm) hypothetical protein 0.0162 0.1883 0.3439
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 0.4655 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0132 0.1514 1
Echinococcus multilocularis lysine specific demethylase 6a 0.0017 0.0068 0.0068
Treponema pallidum exodeoxyribonuclease (exoA) 0.0042 0.0377 0.5
Schistosoma mansoni lamin 0.0028 0.021 0.0879
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0026 0.0179 0.118
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0383 0.4655 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1043 0.1043
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0022 0.0136 0.0896
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.1043 0.1888
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0066 0.0678 0.0678
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0017 0.0068 0.0286
Brugia malayi MH2 domain containing protein 0.0131 0.1491 0.268
Echinococcus granulosus histone lysine methyltransferase setb 0.0066 0.0678 0.448
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0066 0.0678 0.2837
Trichomonas vaginalis set domain proteins, putative 0.0507 0.6205 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0497 0.0497
Schistosoma mansoni hypothetical protein 0.0041 0.0366 0.1529
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1043 0.6888
Brugia malayi exodeoxyribonuclease III family protein 0.0042 0.0377 0.0615
Schistosoma mansoni aldehyde dehydrogenase 0.0132 0.1514 0.6331
Loa Loa (eye worm) hypothetical protein 0.0051 0.0497 0.088
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0061 0.0623 0.4116
Schistosoma mansoni aldehyde dehydrogenase 0.0132 0.1514 0.6331
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1043 0.4361
Schistosoma mansoni lamin 0.0028 0.021 0.0879
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0366 0.2415
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0202 0.2392 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0066 0.0678 0.0678
Schistosoma mansoni hypothetical protein 0.0111 0.1242 0.5192
Schistosoma mansoni phosphatidylserine receptor 0.0017 0.0068 0.0286
Brugia malayi jmjC domain containing protein 0.0069 0.072 0.1251
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.1514 0.2658
Brugia malayi jmjC domain containing protein 0.0017 0.0068 0.0042
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.072 0.1292
Echinococcus granulosus jumonji domain containing 1A 0.0017 0.0068 0.0451
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0177 0.0238
Echinococcus multilocularis JmjC domain containing protein 4 0.0017 0.0068 0.0068
Schistosoma mansoni jumonji/arid domain-containing protein 0.0069 0.072 0.3011
Toxoplasma gondii exonuclease III APE 0.0042 0.0377 0.1502
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0678 0.2837
Echinococcus multilocularis GPCR, family 2 0.0051 0.0497 0.0497
Toxoplasma gondii aldehyde dehydrogenase 0.0132 0.1514 0.7034
Loa Loa (eye worm) hypothetical protein 0.0028 0.021 0.035
Loa Loa (eye worm) jmjC domain-containing protein 0.0017 0.0068 0.0089
Echinococcus multilocularis jumonji domain containing 1A 0.0017 0.0068 0.0068
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1043 0.4361
Loa Loa (eye worm) intermediate filament protein 0.0028 0.021 0.035
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0366 0.0366
Schistosoma mansoni protein phosphatase 2C 0.0017 0.0068 0.0286
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0032 0.0251 0.1656
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0026 0.0179 0.0747
Echinococcus multilocularis lysine specific demethylase 5A 0.0064 0.0653 0.0653
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0066 0.0678 0.2968
Schistosoma mansoni cpg binding protein 0.01 0.1105 0.462
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0162 0.1883 0.3408
Echinococcus multilocularis cpg binding protein 0.01 0.1105 0.1105
Brugia malayi jmjC domain containing protein 0.0017 0.0068 0.0042
Brugia malayi F/Y-rich N-terminus family protein 0.0031 0.0246 0.0372
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0027 0.0027
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0042 0.0377 0.0659
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0046 0.0047
Brugia malayi intermediate filament protein 0.0028 0.021 0.0305
Schistosoma mansoni hypothetical protein 0.0051 0.0497 0.2079
Schistosoma mansoni jumonji domain containing protein 0.0064 0.0653 0.2729
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 0.4655 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0026 0.0179 0.0179
Onchocerca volvulus 0.0094 0.1038 0.138
Brugia malayi hypothetical protein 0.0273 0.327 0.598
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.021 0.035
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 0.4655 1
Brugia malayi hypothetical protein 0.0041 0.0366 0.0594
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.0497 0.0497
Schistosoma mansoni ap endonuclease 0.0042 0.0377 0.1577
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0177 0.3528
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0377 0.0673
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0177 0.0238
Loa Loa (eye worm) hypothetical protein 0.0017 0.0068 0.0089
Echinococcus granulosus lamin dm0 0.0028 0.021 0.1388
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 0.4655 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0377 0.0673
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0027 0.0177
Echinococcus granulosus lysine specific demethylase 5A 0.0069 0.072 0.4756
Schistosoma mansoni hypothetical protein 0.0051 0.0497 0.2079
Leishmania major hypothetical protein, conserved 0.0026 0.0177 0.0754
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0132 0.1514 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0042 0.0377 0.2491
Loa Loa (eye worm) histone methyltransferase 0.0032 0.0251 0.0425
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1043 0.4361
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0042 0.0377 0.5
Echinococcus multilocularis lamin dm0 0.0028 0.021 0.021
Brugia malayi Pre-SET motif family protein 0.0066 0.0678 0.1174
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.1491 0.2715
Onchocerca volvulus Huntingtin homolog 0.0273 0.327 0.5104
Schistosoma mansoni cpg binding protein 0.01 0.1105 0.462
Brugia malayi jmjC domain containing protein 0.0064 0.0653 0.1126
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1043 0.6888
Schistosoma mansoni cpg binding protein 0.0094 0.1038 0.4338
Echinococcus multilocularis musashi 0.0028 0.021 0.021
Toxoplasma gondii histone lysine methyltransferase SET1 0.0181 0.2124 1
Echinococcus granulosus intermediate filament protein 0.0028 0.021 0.1388
Echinococcus granulosus lamin 0.0028 0.021 0.1388
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0678 0.2837
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0497 0.0838
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0162 0.1883 0.3439
Loa Loa (eye worm) hypothetical protein 0.0028 0.0204 0.0339
Schistosoma mansoni hypothetical protein 0.0051 0.0497 0.2079
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0132 0.1514 0.2658
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0177 0.053
Loa Loa (eye worm) hypothetical protein 0.0273 0.327 0.5999
Loa Loa (eye worm) jmjC domain-containing protein 0.0017 0.0068 0.0089
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0497 0.3284
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0042 0.0377 0.2136

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.32 ug ml-1 Inhibition of Escherichia coli Beta-ketoacyl-ACP synthase III expressed in Escherichia coli BL21 (DE3) by liquid scintillation counting ChEMBL. 19884012
MIC (functional) > 50 ug ml-1 Antimicrobial activity against Escherichia coli ATCC 35218 after 24 hrs by MTT assay ChEMBL. 19884012

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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